330 Commits

Author	SHA1	Message	Date
v1j4y	df6a2ade60	Fixed merge. #41	2021-10-15 10:22:47 +02:00
vijay	5a44ce39c2	Merge branch 'master' into wf_det_grad_cof	2021-10-15 07:57:17 +02:00
Anthony Scemama	7538a879fc	Fix documentation	2021-10-14 21:57:28 +02:00
Anthony Scemama	1a713455f8	Fixed DGEMM	2021-10-14 21:53:00 +02:00
Anthony Scemama	284145be65	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-10-14 21:44:02 +02:00
Anthony Scemama	2587a046de	Fixed #48	2021-10-14 21:40:14 +02:00
Anthony Scemama	f8e80b2113	Remove unused variables	2021-10-14 18:54:48 +02:00
Anthony Scemama	acb034e88b	Remove annoying warning in debug	2021-10-14 18:53:31 +02:00
v1j4y	c3f0348f6a	Fixed merge. #41	2021-10-14 17:27:25 +02:00
vijay	07033b9b55	Merge branch 'master' into wf_det_grad_cof	2021-10-14 17:20:23 +02:00
Anthony Scemama	1e8e91b61b	Minor changes in mo	2021-10-14 16:45:40 +02:00
Anthony Scemama	86c8187d7e	Fix broken builds	2021-10-14 16:32:58 +02:00
Anthony Scemama	c4467abb28	Merge branch 'master' into trexio	2021-10-14 10:52:35 +02:00
Anthony Scemama	4e36bba278	Fixed distcheck with updated trexio	2021-10-14 10:50:51 +02:00
v1j4y	ed5ec3c729	Fixed ctx passing in e_pot. #41	2021-10-13 18:27:04 +02:00
v1j4y	64b30dc10e	Added elec date for en_pot. #41	2021-10-13 18:26:45 +02:00
v1j4y	cff6b8a47a	Added dimension of en_pot in definition. #41	2021-10-13 18:21:59 +02:00
v1j4y	a6e625016c	Added provider to repulsion in e_pot. #41	2021-10-13 18:13:13 +02:00
v1j4y	ca61af7a3d	Added providers for ee_pot and en_pot for e_pot. #41	2021-10-13 18:07:15 +02:00
v1j4y	7bf52f0e01	Fixed provider for potential energy. #41	2021-10-13 18:02:28 +02:00
v1j4y	dcc5f09724	Fixed provider for local_energy. #41	2021-10-13 17:56:33 +02:00
v1j4y	ca5c332d85	Fixed initialization of det_adj and det_value matrices. #41	2021-10-13 16:55:12 +02:00
v1j4y	578bc43268	Fix tests for det_inv_matrix. #41	2021-10-13 16:44:19 +02:00
v1j4y	befc1a75fa	Fix bug in det_inv_matrix dimension. #41	2021-10-13 16:44:00 +02:00
vijay	19b4f93a0b	Merge branch 'master' into wf_det_grad_cof	2021-10-13 16:18:21 +02:00
Aurélien Delval	3cf86817f4	Fix merge issue with qmckl_ao.org	2021-10-13 15:01:23 +02:00
Aurélien Delval	c84deac647	Merge branch 'master' into master	2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro	9c2d01b33d	Typo in orgmode table	2021-10-13 13:19:35 +02:00
Pablo Oliveira	1859a2b6d7	Fix indentation	2021-10-13 12:03:18 +02:00
Pablo Oliveira	4f2e8b6d8e	Update determinant in the SM+WB splitting versions	2021-10-13 11:55:20 +02:00
Pablo Oliveira	9ca88679f9	Update determinant in Woodbury 3x3	2021-10-13 10:51:42 +02:00
Pablo Oliveira	94e9b13963	Update determinant in Woodbury 2x2 and fix tests	2021-10-13 10:45:54 +02:00
Pablo Oliveira	b05390a273	Update determinant in qmckl_sherman_morrison	2021-10-13 10:31:24 +02:00
Anthony Scemama	6afb78429a	Added new test	2021-10-13 10:10:09 +02:00
v1j4y	1efd6183d5	Fixed dimensions in tests. #41	2021-10-12 19:41:44 +02:00
v1j4y	713be68c2b	Working on tests for determinant. #41	2021-10-12 18:55:34 +02:00
v1j4y	b53b4afeab	Fixed bug in size of mo_index list. #41	2021-10-12 13:21:47 +02:00
v1j4y	2cf5366108	removed fermi_num. #41	2021-10-12 13:08:04 +02:00
v1j4y	8f550ab106	removed print. #41	2021-10-12 12:59:17 +02:00
v1j4y	eff9ed7954	Working on tests for determinants.#41	2021-10-12 12:58:53 +02:00
Anthony Scemama	f43a4ebff8	Reading MOs from TREXIO. Modified MOs API	2021-10-12 00:10:01 +02:00
vijay	f13d45f82f	Merge branch 'master' into master	2021-10-11 23:31:51 +02:00
Anthony Scemama	e620e78938	Basis read from trexio	2021-10-11 23:26:12 +02:00
v1j4y	5a875cbd2e	Corrected merge. #41	2021-10-11 23:15:11 +02:00
vijay	db7ceaddba	Merge branch 'master' into wf_det_grad_cof	2021-10-11 23:02:09 +02:00
Anthony Scemama	ecfe58a966	Fixed cppcheck in AOs	2021-10-11 22:53:50 +02:00
Anthony Scemama	713008097a	Merge branch 'master' into trexio	2021-10-11 22:43:39 +02:00
v1j4y	7c58d89626	Implemented drift vector. #41	2021-10-11 21:40:54 +02:00
v1j4y	edc6e0a4f6	Added doc for the three energies. #41	2021-10-11 18:48:48 +02:00
v1j4y	1be1317210	Added local energy. #41	2021-10-11 18:39:18 +02:00